4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

C27H29N3O3 — CID 162646681

IUPAC4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN(C)C)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C27H29N3O3/c1-16(2)21-13-18(7-8-20(21)27(31)32)19-10-11-28-26-22(19)14-24(29-26)23-12-17(15-30(3)4)6-9-25(23)33-5/h6-14,16H,15H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyGTHYWTAGPLKRBJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.79
Rot. Bonds7

About 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid

4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162646681) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
PubChem CID162646681
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
SMILESCOc1ccc(CN(C)C)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
InChIInChI=1S/C27H29N3O3/c1-16(2)21-13-18(7-8-20(21)27(31)32)19-10-11-28-26-22(19)14-24(29-26)23-12-17(15-30(3)4)6-9-25(23)33-5/h6-14,16H,15H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyGTHYWTAGPLKRBJ-UHFFFAOYSA-N
XLogP5.79
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid (CID 162646681) is 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is COc1ccc(CN(C)C)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1.
What is the InChIKey of 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is GTHYWTAGPLKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16(2)21-13-18(7-8-20(21)27(31)32)19-10-11-28-26-22(19)14-24(29-26)23-12-17(15-30(3)4)6-9-25(23)33-5/h6-14,16H,15H2,1-5H3,(H,28,29)(H,31,32).
What are the key properties of 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid?
4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162646681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).